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CAS 15503-87-4 NISTC15503874 molecular structure lightbox
CAS RN: 15503-87-4

NISTC15503874

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  • Product code: starshine_CAS15503-87-4
  • Purity/Analytical Methods: >99.0%
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15503-87-4 / (1R,4E,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

Standard CAS: 15503-87-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15503-87-4
Multi CAS
No
Molecular Formula
C18H25NO6
Molecular Weight
351.400000
Exact Mass
351.168188
SMILES
C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C
InChI
InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3+/t11-,14-,15-,18-/m1/s1
InChIKey
BCJMNZRQJAVDLD-FXGRWVCYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
88.47
TPSA
96.3

LogP / Solubility

WLOGP
0.17
MLOGP
0.16
XLogP3
0.6
Consensus LogP
0.31
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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